3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione

C22H26N6O3 — CID 66485657

IUPAC3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione
SMILESCCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H26N6O3/c1-3-17(29)26-12-14-27(15-13-26)21-23-19-18(20(30)24-22(31)25(19)2)28(21)11-7-10-16-8-5-4-6-9-16/h4-10H,3,11-15H2,1-2H3,(H,24,30,31)/b10-7+
InChIKeyFYLQLEZCUNSQCF-JXMROGBWSA-N
MW422.49 g/mol
LogP1.20
Rot. Bonds5

About 3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione

3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione (PubChem CID 66485657) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione
PubChem CID66485657
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione
SMILESCCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H26N6O3/c1-3-17(29)26-12-14-27(15-13-26)21-23-19-18(20(30)24-22(31)25(19)2)28(21)11-7-10-16-8-5-4-6-9-16/h4-10H,3,11-15H2,1-2H3,(H,24,30,31)/b10-7+
InChIKeyFYLQLEZCUNSQCF-JXMROGBWSA-N
XLogP1.20
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione with MolForge

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Related Compounds

3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione
CID 4892462
8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione
CID 71962550
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 16619060
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
CID 16810664
8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
CID 66491458
7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione
CID 66485634
8-amino-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione
CID 71946934
7-[(3-chlorophenyl)methyl]-3-methyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
CID 16618578
8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 66491584
7-[(4-bromophenyl)methyl]-8-(4-butanoylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 66491701
8-(4-benzoylpiperazin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66491687
7-(2-hydroxy-2-phenylethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3159078

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione?
The IUPAC name of 3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione (CID 66485657) is 3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione?
The canonical SMILES for 3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione is CCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C/c2ccccc2)CC1.
What is the InChIKey of 3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione?
The InChIKey is FYLQLEZCUNSQCF-JXMROGBWSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-3-17(29)26-12-14-27(15-13-26)21-23-19-18(20(30)24-22(31)25(19)2)28(21)11-7-10-16-8-5-4-6-9-16/h4-10H,3,11-15H2,1-2H3,(H,24,30,31)/b10-7+.
What are the key properties of 3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione?
3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione has a molecular weight of 422.49 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione is sourced from PubChem (CID 66485657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).